(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride

C14H22Cl3N3O2 — CID 120798661

IUPAC(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCN(C)c1ccc(Cl)cc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C14H20ClN3O2.2ClH/c1-18(2)12-5-3-9(15)7-11(12)17-14(19)13-6-4-10(8-16)20-13;;/h3,5,7,10,13H,4,6,8,16H2,1-2H3,(H,17,19);2*1H/t10-,13+;;/m1../s1
InChIKeyWJQPMUUTMCNHJK-SRSVFUAYSA-N
MW370.71 g/mol
LogP2.69
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798661) has the molecular formula C14H22Cl3N3O2 and a molecular weight of 370.71 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798661
Molecular FormulaC14H22Cl3N3O2
Molecular Weight370.71 g/mol
Exact Mass369.08
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCN(C)c1ccc(Cl)cc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl
InChIInChI=1S/C14H20ClN3O2.2ClH/c1-18(2)12-5-3-9(15)7-11(12)17-14(19)13-6-4-10(8-16)20-13;;/h3,5,7,10,13H,4,6,8,16H2,1-2H3,(H,17,19);2*1H/t10-,13+;;/m1../s1
InChIKeyWJQPMUUTMCNHJK-SRSVFUAYSA-N
XLogP2.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786579
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(cyclopropylamino)phenyl]oxolane-2-carboxamide
CID 120798578
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-[5-(dimethylcarbamoyl)-2-methylphenyl]oxolane-2-carboxamide
CID 120787020
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-dichlorophenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120790579
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787008
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride (CID 120798661) is (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride is CN(C)c1ccc(Cl)cc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is WJQPMUUTMCNHJK-SRSVFUAYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.2ClH/c1-18(2)12-5-3-9(15)7-11(12)17-14(19)13-6-4-10(8-16)20-13;;/h3,5,7,10,13H,4,6,8,16H2,1-2H3,(H,17,19);2*1H/t10-,13+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 370.71 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).